CHEBI:50045 - (+)-β-thujone

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ChEBI Name (+)-β-thujone
ChEBI ID CHEBI:50045
ChEBI ASCII Name (+)-beta-thujone
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C10H16O
Net Charge 0
Average Mass 152.23344
Monoisotopic Mass 152.120
InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1
InChIKey USMNOWBWPHYOEA-XKSSXDPKSA-N
SMILES [H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via thujone )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (+)-β-thujone (CHEBI:50045) is a β-thujone (CHEBI:50044)
(+)-β-thujone (CHEBI:50045) is enantiomer of (−)-β-thujone (CHEBI:50046)
Incoming (−)-β-thujone (CHEBI:50046) is enantiomer of (+)-β-thujone (CHEBI:50045)
IUPAC Names
(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
(1S,4S,5R)-thujan-3-one
Synonyms Sources
(+)-3-thujone ChemIDplus
(+)-isothujone ChemIDplus
(1S,4S,5R)-(+)-3-thujanone ChemIDplus
(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one IUPAC
[1S-(1α,4β,5α)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one NIST Chemistry WebBook
β-thujone NIST Chemistry WebBook
d-β-thujone NIST Chemistry WebBook
d-isothujone ChemIDplus
trans-thujone NIST Chemistry WebBook
Registry Numbers Types Sources
2041871 Beilstein Registry Number Beilstein
471-15-8 CAS Registry Number NIST Chemistry WebBook
471-15-8 CAS Registry Number ChemIDplus
Last Modified
09 March 2018